2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile

C21H21N3 — CID 27209471

IUPAC2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
SMILESCC(C)c1ccc(-c2c(C#N)c(N)c(C#N)c3c2CCCC3)cc1
InChIInChI=1S/C21H21N3/c1-13(2)14-7-9-15(10-8-14)20-17-6-4-3-5-16(17)18(11-22)21(24)19(20)12-23/h7-10,13H,3-6,24H2,1-2H3
InChIKeyHMHNVBCCBAOPSZ-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.68
Rot. Bonds2

About 2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile

2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile (PubChem CID 27209471) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
PubChem CID27209471
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
SMILESCC(C)c1ccc(-c2c(C#N)c(N)c(C#N)c3c2CCCC3)cc1
InChIInChI=1S/C21H21N3/c1-13(2)14-7-9-15(10-8-14)20-17-6-4-3-5-16(17)18(11-22)21(24)19(20)12-23/h7-10,13H,3-6,24H2,1-2H3
InChIKeyHMHNVBCCBAOPSZ-UHFFFAOYSA-N
XLogP4.68
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile (CID 27209471) is 2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile is CC(C)c1ccc(-c2c(C#N)c(N)c(C#N)c3c2CCCC3)cc1.
What is the InChIKey of 2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile?
The InChIKey is HMHNVBCCBAOPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-13(2)14-7-9-15(10-8-14)20-17-6-4-3-5-16(17)18(11-22)21(24)19(20)12-23/h7-10,13H,3-6,24H2,1-2H3.
What are the key properties of 2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile?
2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile has a molecular weight of 315.42 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile is sourced from PubChem (CID 27209471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).